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SMILES: COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12

InChI Key: InChIKey=PFUHEDXCYMUYNJ-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50031747   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 138n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 70n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 519n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TYK2

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>5.74E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of FGFR3 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 7.11E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 2.47E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 4.44E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK5 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 3.18E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of PYK2 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 5.10E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 2.27E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of TBK1 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 528n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK3

J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair